Mrv1909 11151921342D          

 18 20  0  0  0  0            999 V2000
    0.9920   -2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0244    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -2.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -1.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -1.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    2.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    1.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  6  4  1  0  0  0  0
  4 13  1  6  0  0  0
  4 18  1  0  0  0  0
  6  5  1  0  0  0  0
 14  5  1  0  0  0  0
 16  7  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02898

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2)C(OC[C@H]2CCC(=O)N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1

> <INCHI_KEY>
UYPMMHCTXQIWDX-RXMQYKEDSA-N

> <FORMULA>
C10H12N6O2

> <MOLECULAR_WEIGHT>
248.2413

> <EXACT_MASS>
248.102173658

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.17588217919722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-{[(2-amino-9H-purin-6-yl)oxy]methyl}pyrrolidin-2-one

> <JCHEM_LOGP>
-0.7012651453333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.786788099877635

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.983438002924327

> <JCHEM_PKA_STRONGEST_BASIC>
4.745982322276771

> <JCHEM_POLAR_SURFACE_AREA>
118.81

> <JCHEM_REFRACTIVITY>
62.9676

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02898

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03189

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-5-{[(2-Amino-3H-purin-6-yl)oxy]methyl}-2-pyrrolidinone

$$$$